REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1k2h_17_B DATA FIRST_RESID 1 DATA SEQUENCE GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD DATA SEQUENCE ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.608 116.307 115.700 -0.002 0.000 2.672 2 S HA 0.251 4.723 4.470 0.003 0.000 0.276 2 S C 0.760 175.362 174.600 0.004 0.000 1.207 2 S CA -1.146 57.055 58.200 0.002 0.000 1.002 2 S CB 1.402 64.604 63.200 0.003 0.000 0.998 2 S HN -0.399 7.909 8.310 -0.004 0.000 0.542 3 E N 3.517 123.722 120.200 0.008 0.000 2.110 3 E HA -0.288 4.068 4.350 0.010 0.000 0.193 3 E C 1.920 178.528 176.600 0.013 0.000 0.988 3 E CA 2.916 59.323 56.400 0.012 0.000 0.804 3 E CB -0.084 29.626 29.700 0.016 0.000 0.745 3 E HN 0.469 8.834 8.360 0.009 0.000 0.458 4 L N -1.793 119.439 121.223 0.014 0.000 2.023 4 L HA -0.265 4.088 4.340 0.022 0.000 0.205 4 L C 1.305 178.181 176.870 0.010 0.000 1.073 4 L CA 3.602 58.452 54.840 0.017 0.000 0.745 4 L CB 0.106 42.176 42.059 0.019 0.000 0.900 4 L HN -0.632 7.598 8.230 0.013 0.008 0.435 5 E N -2.343 117.860 120.200 0.004 0.000 2.077 5 E HA -0.352 3.996 4.350 -0.003 0.000 0.193 5 E C 2.151 178.745 176.600 -0.011 0.000 0.989 5 E CA 2.917 59.314 56.400 -0.004 0.000 0.800 5 E CB -0.911 28.785 29.700 -0.006 0.000 0.746 5 E HN 0.059 8.422 8.360 0.005 0.000 0.452 6 T N 2.011 116.561 114.554 -0.008 0.000 2.720 6 T HA -0.341 3.998 4.350 -0.019 0.000 0.268 6 T C 1.670 176.361 174.700 -0.015 0.000 1.037 6 T CA 4.970 67.062 62.100 -0.013 0.000 1.144 6 T CB -0.336 68.528 68.868 -0.007 0.000 0.864 6 T HN 0.135 8.259 8.240 -0.003 0.115 0.444 7 A N 1.686 124.504 122.820 -0.004 0.000 1.898 7 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 7 A C 1.746 179.321 177.584 -0.015 0.000 1.181 7 A CA 2.818 54.855 52.037 -0.000 0.000 0.620 7 A CB -0.857 18.154 19.000 0.019 0.000 0.819 7 A HN -0.619 7.443 8.150 0.002 0.089 0.442 8 M N -0.847 118.744 119.600 -0.014 0.000 2.117 8 M HA -0.400 4.072 4.480 -0.014 0.000 0.262 8 M C 1.579 177.828 176.300 -0.084 0.000 1.065 8 M CA 2.613 57.895 55.300 -0.030 0.000 1.114 8 M CB -0.276 32.316 32.600 -0.013 0.000 1.361 8 M HN -0.486 7.801 8.290 -0.005 0.000 0.408 9 E N -1.765 118.390 120.200 -0.074 0.000 2.077 9 E HA -0.436 3.846 4.350 -0.112 0.000 0.193 9 E C 2.185 178.710 176.600 -0.124 0.000 0.989 9 E CA 3.264 59.607 56.400 -0.096 0.000 0.800 9 E CB -0.056 29.605 29.700 -0.065 0.000 0.746 9 E HN -0.421 7.909 8.360 -0.050 0.000 0.452 10 T N 2.429 116.925 114.554 -0.097 0.000 2.788 10 T HA -0.335 3.964 4.350 -0.084 0.000 0.268 10 T C 1.958 176.550 174.700 -0.179 0.000 1.044 10 T CA 4.837 66.879 62.100 -0.097 0.000 1.139 10 T CB -0.466 68.374 68.868 -0.047 0.000 0.867 10 T HN -0.572 7.535 8.240 -0.069 0.091 0.454 11 L N -0.534 120.546 121.223 -0.238 0.000 2.046 11 L HA -0.364 3.801 4.340 -0.293 0.000 0.208 11 L C 1.702 177.880 176.870 -1.153 0.000 1.077 11 L CA 3.346 57.885 54.840 -0.501 0.000 0.747 11 L CB -0.605 41.255 42.059 -0.332 0.000 0.896 11 L HN -0.611 7.423 8.230 -0.163 0.099 0.432 12 I N -1.892 118.204 120.570 -0.790 0.000 2.226 12 I HA -0.594 2.946 4.170 -1.049 0.000 0.245 12 I C 1.944 177.846 176.117 -0.358 0.000 1.100 12 I CA 3.875 64.762 61.300 -0.688 0.000 1.374 12 I CB -0.534 37.280 38.000 -0.309 0.000 1.057 12 I HN -0.855 7.055 8.210 -0.491 0.006 0.413 13 N N -0.344 118.246 118.700 -0.183 0.000 2.120 13 N HA -0.324 4.499 4.740 0.137 0.000 0.188 13 N C 2.229 177.746 175.510 0.010 0.000 1.024 13 N CA 3.481 56.528 53.050 -0.006 0.000 0.852 13 N CB 0.295 38.757 38.487 -0.040 0.000 1.003 13 N HN -0.841 7.411 8.380 -0.215 0.000 0.424 14 V N -0.099 119.778 119.914 -0.062 0.000 2.453 14 V HA -0.374 3.777 4.120 0.052 0.000 0.247 14 V C 2.065 178.270 176.094 0.184 0.000 1.048 14 V CA 3.632 65.969 62.300 0.061 0.000 1.049 14 V CB -0.858 31.028 31.823 0.105 0.000 0.672 14 V HN -0.481 7.609 8.190 -0.166 0.000 0.457 15 F N -1.511 118.357 119.950 -0.137 0.000 2.154 15 F HA -0.406 3.952 4.527 -0.282 0.000 0.301 15 F C 2.558 178.251 175.800 -0.178 0.000 1.087 15 F CA 1.593 59.437 58.000 -0.260 0.000 1.274 15 F CB -2.060 36.703 39.000 -0.395 0.000 1.009 15 F HN -0.464 7.760 8.300 -0.128 0.000 0.485 16 H N -2.098 117.043 119.070 0.119 0.000 2.387 16 H HA -0.346 4.280 4.556 0.046 -0.042 0.299 16 H C 2.758 178.090 175.328 0.006 0.000 1.099 16 H CA 3.981 60.052 56.048 0.038 0.000 1.315 16 H CB -0.267 29.488 29.762 -0.011 0.000 1.380 16 H HN -0.565 7.729 8.280 0.038 0.008 0.513 17 A N -0.023 122.855 122.820 0.096 0.000 1.869 17 A HA -0.311 3.979 4.320 -0.050 0.000 0.218 17 A C 1.850 179.345 177.584 -0.148 0.000 1.203 17 A CA 2.870 54.865 52.037 -0.070 0.000 0.638 17 A CB -0.977 17.924 19.000 -0.165 0.000 0.831 17 A HN -0.081 8.007 8.150 0.121 0.135 0.450 18 H N -3.103 115.984 119.070 0.028 0.000 2.317 18 H HA -0.014 4.550 4.556 0.013 0.000 0.304 18 H C 3.310 178.641 175.328 0.005 0.000 1.067 18 H CA 2.725 58.776 56.048 0.005 0.000 1.352 18 H CB 0.334 30.081 29.762 -0.025 0.000 1.398 18 H HN -0.658 7.657 8.280 0.059 0.000 0.510 19 S N 0.831 116.604 115.700 0.122 0.000 2.383 19 S HA -0.185 4.323 4.470 0.064 0.000 0.227 19 S C 2.343 176.997 174.600 0.090 0.000 1.026 19 S CA 4.061 62.302 58.200 0.069 0.000 0.981 19 S CB -0.197 63.007 63.200 0.007 0.000 0.818 19 S HN 0.584 8.970 8.310 0.126 0.000 0.472 20 G N 1.090 109.965 108.800 0.125 0.000 2.517 20 G HA2 -0.285 3.781 3.960 0.177 0.000 0.222 20 G HA3 -0.285 3.818 3.960 0.126 -0.068 0.222 20 G C -0.047 174.894 174.900 0.068 0.000 1.109 20 G CA 1.788 46.967 45.100 0.132 0.000 0.746 20 G HN 0.456 8.666 8.290 0.133 0.159 0.576 21 K N -0.955 119.477 120.400 0.054 0.000 2.504 21 K HA -0.139 4.198 4.320 0.028 0.000 0.195 21 K C -0.040 176.586 176.600 0.044 0.000 1.036 21 K CA 0.136 56.446 56.287 0.039 0.000 0.984 21 K CB 0.187 32.708 32.500 0.036 0.000 0.788 21 K HN -0.757 7.490 8.250 0.059 0.039 0.488 22 E N -0.978 119.256 120.200 0.056 0.000 2.216 22 E HA 0.071 4.450 4.350 0.048 0.000 0.279 22 E C 0.665 177.300 176.600 0.059 0.000 0.997 22 E CA -1.180 55.254 56.400 0.056 0.000 0.817 22 E CB 1.699 31.437 29.700 0.064 0.000 1.096 22 E HN -0.030 8.128 8.360 0.066 0.241 0.393 23 G N 3.726 112.558 108.800 0.053 0.000 2.442 23 G HA2 -0.269 3.717 3.960 0.043 0.000 0.219 23 G HA3 -0.269 3.719 3.960 0.047 0.000 0.219 23 G C -0.498 174.442 174.900 0.067 0.000 1.141 23 G CA 0.895 46.025 45.100 0.051 0.000 0.763 23 G HN 0.343 8.662 8.290 0.048 0.000 0.554 24 D N 0.037 120.490 120.400 0.089 0.000 2.302 24 D HA 0.118 4.830 4.640 0.119 0.000 0.248 24 D C -0.235 176.124 176.300 0.098 0.000 1.094 24 D CA -0.325 53.753 54.000 0.131 0.000 0.897 24 D CB 1.000 41.928 40.800 0.212 0.000 1.200 24 D HN -0.379 8.036 8.370 0.085 0.006 0.429 25 K N -0.335 120.075 120.400 0.016 0.000 2.432 25 K HA -0.150 4.202 4.320 0.053 0.000 0.196 25 K C -0.408 176.132 176.600 -0.101 0.000 1.038 25 K CA 1.055 57.319 56.287 -0.039 0.000 0.986 25 K CB 0.349 32.803 32.500 -0.076 0.000 0.782 25 K HN 0.264 8.507 8.250 -0.012 0.000 0.485 26 Y N -2.746 117.594 120.300 0.066 0.000 2.511 26 Y HA -0.156 4.452 4.550 0.096 0.000 0.347 26 Y C 1.297 177.199 175.900 0.003 0.000 1.257 26 Y CA 0.262 58.392 58.100 0.051 0.000 1.469 26 Y CB 0.401 38.878 38.460 0.029 0.000 1.353 26 Y HN -0.804 7.470 8.280 0.068 0.047 0.617 27 K N -0.267 120.211 120.400 0.129 0.000 1.980 27 K HA -0.210 4.074 4.320 -0.060 0.000 0.229 27 K C 0.637 177.253 176.600 0.028 0.000 1.026 27 K CA 2.566 58.850 56.287 -0.005 0.000 1.055 27 K CB 0.757 33.213 32.500 -0.073 0.000 0.741 27 K HN 0.165 8.516 8.250 0.168 0.000 0.448 28 L N -10.957 110.279 121.223 0.022 0.000 3.204 28 L HA 0.267 4.697 4.340 0.040 -0.066 0.300 28 L C -1.652 175.218 176.870 -0.001 0.000 0.932 28 L CA -0.375 54.477 54.840 0.020 0.000 1.041 28 L CB 1.329 43.396 42.059 0.013 0.000 1.617 28 L HN -0.765 7.470 8.230 0.009 0.000 0.369 29 S N -0.874 114.824 115.700 -0.004 0.000 2.554 29 S HA -0.183 4.505 4.470 -0.022 -0.231 0.290 29 S C 1.477 176.065 174.600 -0.021 0.000 1.309 29 S CA 0.020 58.211 58.200 -0.015 0.000 1.047 29 S CB 0.545 63.738 63.200 -0.011 0.000 0.828 29 S HN -0.022 8.290 8.310 0.004 0.000 0.509 30 K N 4.780 125.163 120.400 -0.029 0.000 2.002 30 K HA -0.391 3.908 4.320 -0.035 0.000 0.209 30 K C 2.219 178.801 176.600 -0.030 0.000 1.048 30 K CA 3.585 59.852 56.287 -0.033 0.000 0.930 30 K CB -0.341 32.136 32.500 -0.039 0.000 0.714 30 K HN -0.076 8.155 8.250 -0.032 0.000 0.438 31 K N -2.867 117.518 120.400 -0.025 0.000 2.044 31 K HA -0.322 3.982 4.320 -0.026 0.000 0.210 31 K C 2.454 179.041 176.600 -0.022 0.000 1.049 31 K CA 3.188 59.462 56.287 -0.023 0.000 0.927 31 K CB -0.392 32.097 32.500 -0.018 0.000 0.713 31 K HN -0.195 7.936 8.250 -0.024 0.104 0.443 32 E N -0.994 119.195 120.200 -0.018 0.000 2.072 32 E HA -0.247 4.242 4.350 -0.018 -0.149 0.191 32 E C 2.136 178.720 176.600 -0.027 0.000 0.985 32 E CA 2.200 58.589 56.400 -0.018 0.000 0.801 32 E CB -0.563 29.131 29.700 -0.010 0.000 0.750 32 E HN -0.823 7.527 8.360 -0.016 0.000 0.452 33 L N 0.072 121.281 121.223 -0.023 0.000 2.021 33 L HA -0.416 3.917 4.340 -0.012 0.000 0.215 33 L C 1.439 178.293 176.870 -0.026 0.000 1.074 33 L CA 3.958 58.789 54.840 -0.014 0.000 0.760 33 L CB -0.430 41.624 42.059 -0.007 0.000 0.889 33 L HN -0.098 8.050 8.230 -0.021 0.070 0.433 34 K N -1.850 118.526 120.400 -0.040 0.000 2.097 34 K HA -0.351 3.927 4.320 -0.071 0.000 0.205 34 K C 2.106 178.678 176.600 -0.047 0.000 1.050 34 K CA 2.586 58.841 56.287 -0.053 0.000 0.938 34 K CB -0.768 31.701 32.500 -0.050 0.000 0.718 34 K HN -0.474 7.755 8.250 -0.037 -0.001 0.442 35 D N 0.464 120.842 120.400 -0.038 0.000 2.149 35 D HA -0.231 4.392 4.640 -0.028 0.000 0.198 35 D C 2.413 178.684 176.300 -0.048 0.000 0.990 35 D CA 3.368 57.348 54.000 -0.034 0.000 0.839 35 D CB -0.415 40.370 40.800 -0.025 0.000 0.948 35 D HN -0.710 7.561 8.370 -0.034 0.079 0.460 36 L N -1.818 119.363 121.223 -0.070 0.000 1.988 36 L HA -0.339 3.919 4.340 -0.138 0.000 0.207 36 L C 2.238 179.047 176.870 -0.102 0.000 1.071 36 L CA 3.506 58.265 54.840 -0.135 0.000 0.744 36 L CB -0.210 41.713 42.059 -0.227 0.000 0.893 36 L HN -0.217 7.965 8.230 -0.062 0.011 0.433 37 L N -4.912 116.280 121.223 -0.051 0.000 2.072 37 L HA -0.330 4.009 4.340 -0.002 0.000 0.205 37 L C 2.007 178.844 176.870 -0.055 0.000 1.079 37 L CA 3.282 58.101 54.840 -0.035 0.000 0.752 37 L CB -0.990 41.017 42.059 -0.087 0.000 0.906 37 L HN -0.659 7.549 8.230 -0.036 0.000 0.436 38 Q N -1.911 117.854 119.800 -0.058 0.000 2.234 38 Q HA -0.355 3.959 4.340 -0.043 0.000 0.206 38 Q C 1.361 177.354 176.000 -0.012 0.000 0.980 38 Q CA 2.977 58.757 55.803 -0.038 0.000 0.869 38 Q CB -0.187 28.530 28.738 -0.034 0.000 0.912 38 Q HN -0.191 8.042 8.270 -0.062 0.000 0.436 39 T N -1.003 113.541 114.554 -0.017 0.000 2.851 39 T HA -0.106 4.247 4.350 0.005 0.000 0.262 39 T C 1.661 176.370 174.700 0.014 0.000 1.043 39 T CA 3.182 65.281 62.100 -0.002 0.000 1.140 39 T CB 0.173 69.035 68.868 -0.010 0.000 0.872 39 T HN -0.762 7.326 8.240 -0.032 0.133 0.446 40 E N 2.074 122.282 120.200 0.012 0.000 2.371 40 E HA -0.016 4.360 4.350 0.043 0.000 0.194 40 E C 0.852 177.489 176.600 0.061 0.000 1.012 40 E CA 1.447 57.871 56.400 0.040 0.000 0.860 40 E CB 0.031 29.762 29.700 0.052 0.000 0.811 40 E HN -0.573 7.699 8.360 -0.008 0.083 0.502 41 L N -1.274 119.984 121.223 0.057 0.000 2.984 41 L HA 0.258 4.761 4.340 0.271 0.000 0.246 41 L C -0.097 176.872 176.870 0.165 0.000 1.268 41 L CA -1.156 53.774 54.840 0.149 0.000 1.054 41 L CB -0.686 41.367 42.059 -0.011 0.000 1.393 41 L HN -0.258 7.841 8.230 0.024 0.145 0.532 42 S N 0.740 116.492 115.700 0.086 0.000 2.370 42 S HA -0.267 4.236 4.470 0.055 0.000 0.226 42 S C 1.198 175.827 174.600 0.048 0.000 1.033 42 S CA 3.497 61.731 58.200 0.056 0.000 1.011 42 S CB -0.117 63.099 63.200 0.026 0.000 0.852 42 S HN -0.711 7.552 8.310 0.064 0.086 0.457 43 S N 1.108 116.810 115.700 0.003 0.000 2.383 43 S HA -0.229 4.196 4.470 -0.075 0.000 0.229 43 S C 2.216 176.740 174.600 -0.128 0.000 1.030 43 S CA 2.918 61.051 58.200 -0.111 0.000 1.002 43 S CB -0.258 62.784 63.200 -0.262 0.000 0.829 43 S HN 0.209 8.518 8.310 0.012 0.009 0.467 44 F N 1.644 121.543 119.950 -0.085 0.000 2.126 44 F HA -0.273 4.252 4.527 -0.002 0.000 0.299 44 F C 1.907 177.721 175.800 0.024 0.000 1.096 44 F CA 3.678 61.661 58.000 -0.028 0.000 1.255 44 F CB -0.188 38.785 39.000 -0.046 0.000 0.997 44 F HN -0.884 7.438 8.300 0.214 0.107 0.479 45 L N -3.715 117.618 121.223 0.184 0.000 2.633 45 L HA -0.154 4.259 4.340 0.121 0.000 0.235 45 L C 1.674 178.592 176.870 0.079 0.000 1.163 45 L CA 1.340 56.247 54.840 0.112 0.000 0.859 45 L CB -1.915 40.188 42.059 0.073 0.000 0.973 45 L HN -0.741 7.498 8.230 0.183 0.101 0.451 46 D N -0.339 120.099 120.400 0.064 0.000 2.149 46 D HA -0.215 4.445 4.640 0.034 0.000 0.198 46 D C 0.411 176.750 176.300 0.065 0.000 0.990 46 D CA 2.451 56.478 54.000 0.045 0.000 0.839 46 D CB 0.847 41.661 40.800 0.024 0.000 0.948 46 D HN 0.013 8.169 8.370 0.057 0.249 0.460 47 V N -5.182 114.788 119.914 0.094 0.000 2.538 47 V HA 0.248 4.410 4.120 0.070 0.000 0.265 47 V C -1.758 174.402 176.094 0.110 0.000 0.977 47 V CA -1.652 60.704 62.300 0.093 0.000 0.852 47 V CB 0.199 32.084 31.823 0.103 0.000 1.058 47 V HN -0.910 7.342 8.190 0.115 0.007 0.462 48 Q N 7.471 127.324 119.800 0.089 0.000 2.262 48 Q HA -0.210 4.317 4.340 0.111 -0.120 0.272 48 Q C -0.562 175.484 176.000 0.078 0.000 1.076 48 Q CA 1.007 56.863 55.803 0.087 0.000 0.905 48 Q CB 0.001 28.776 28.738 0.062 0.000 1.182 48 Q HN 0.528 8.842 8.270 0.072 0.000 0.390 49 K N 6.293 126.748 120.400 0.092 0.000 2.019 49 K HA -0.046 4.314 4.320 0.067 0.000 0.209 49 K C 0.397 177.031 176.600 0.056 0.000 1.032 49 K CA 1.452 57.785 56.287 0.076 0.000 0.947 49 K CB 0.546 33.103 32.500 0.094 0.000 0.757 49 K HN 1.075 9.278 8.250 0.114 0.116 0.444 50 D N -0.119 120.314 120.400 0.055 0.000 2.428 50 D HA 0.162 4.821 4.640 0.032 0.000 0.221 50 D C -0.787 175.531 176.300 0.030 0.000 1.123 50 D CA -0.685 53.337 54.000 0.037 0.000 0.869 50 D CB -0.048 40.772 40.800 0.034 0.000 1.032 50 D HN -0.784 7.533 8.370 0.067 0.093 0.506 51 A N 3.932 126.767 122.820 0.025 0.000 2.167 51 A HA -0.301 4.031 4.320 0.021 0.000 0.214 51 A C 0.278 177.868 177.584 0.010 0.000 1.151 51 A CA 2.542 54.590 52.037 0.018 0.000 0.735 51 A CB 0.269 19.279 19.000 0.017 0.000 0.802 51 A HN 0.283 8.448 8.150 0.025 0.000 0.467 52 D N -1.381 119.025 120.400 0.010 0.000 2.149 52 D HA -0.249 4.393 4.640 0.002 0.000 0.201 52 D C 1.087 177.388 176.300 0.000 0.000 0.972 52 D CA 2.804 56.807 54.000 0.004 0.000 0.835 52 D CB -0.483 40.321 40.800 0.006 0.000 0.966 52 D HN 0.056 8.371 8.370 0.014 0.063 0.476 53 A N -0.203 122.618 122.820 0.002 0.000 1.854 53 A HA -0.177 4.138 4.320 -0.009 0.000 0.214 53 A C 2.119 179.695 177.584 -0.013 0.000 1.192 53 A CA 2.930 54.964 52.037 -0.006 0.000 0.611 53 A CB -0.564 18.435 19.000 -0.002 0.000 0.832 53 A HN -0.834 7.321 8.150 0.009 0.000 0.442 54 V N -1.722 118.187 119.914 -0.008 0.000 2.380 54 V HA -0.531 3.572 4.120 -0.028 0.000 0.251 54 V C 1.337 177.421 176.094 -0.017 0.000 1.063 54 V CA 4.901 67.192 62.300 -0.015 0.000 1.055 54 V CB -0.205 31.616 31.823 -0.003 0.000 0.657 54 V HN -0.565 7.626 8.190 0.002 0.000 0.455 55 D N -1.452 118.941 120.400 -0.010 0.000 2.144 55 D HA -0.301 4.332 4.640 -0.011 0.000 0.199 55 D C 2.320 178.610 176.300 -0.017 0.000 0.984 55 D CA 3.236 57.230 54.000 -0.011 0.000 0.834 55 D CB -0.130 40.666 40.800 -0.006 0.000 0.955 55 D HN -0.302 7.965 8.370 -0.005 0.100 0.465 56 K N -0.772 119.617 120.400 -0.018 0.000 2.057 56 K HA -0.240 4.068 4.320 -0.020 0.000 0.207 56 K C 2.482 179.063 176.600 -0.031 0.000 1.049 56 K CA 2.474 58.747 56.287 -0.023 0.000 0.931 56 K CB -0.224 32.263 32.500 -0.022 0.000 0.714 56 K HN -0.551 7.574 8.250 -0.016 0.115 0.440 57 I N -0.074 120.473 120.570 -0.038 0.000 2.208 57 I HA -0.459 3.780 4.170 -0.056 -0.102 0.245 57 I C 2.082 178.173 176.117 -0.044 0.000 1.097 57 I CA 3.813 65.083 61.300 -0.050 0.000 1.363 57 I CB 0.050 38.012 38.000 -0.062 0.000 1.051 57 I HN -0.458 7.731 8.210 -0.035 0.000 0.413 58 M N -3.512 116.067 119.600 -0.035 0.000 2.358 58 M HA -0.348 4.113 4.480 -0.032 0.000 0.264 58 M C 1.817 178.101 176.300 -0.027 0.000 1.064 58 M CA 2.006 57.288 55.300 -0.029 0.000 1.093 58 M CB -1.328 31.259 32.600 -0.022 0.000 1.401 58 M HN -0.412 7.859 8.290 -0.031 0.000 0.440 59 K N -0.518 119.866 120.400 -0.027 0.000 2.057 59 K HA -0.371 3.936 4.320 -0.021 0.000 0.206 59 K C 1.953 178.535 176.600 -0.029 0.000 1.050 59 K CA 3.568 59.840 56.287 -0.025 0.000 0.935 59 K CB -0.223 32.263 32.500 -0.023 0.000 0.715 59 K HN -0.217 7.847 8.250 -0.028 0.169 0.439 60 E N -0.432 119.747 120.200 -0.035 0.000 2.072 60 E HA -0.260 4.068 4.350 -0.035 0.000 0.191 60 E C 2.943 179.521 176.600 -0.037 0.000 0.985 60 E CA 2.966 59.343 56.400 -0.038 0.000 0.801 60 E CB -0.488 29.183 29.700 -0.047 0.000 0.750 60 E HN -0.644 7.694 8.360 -0.037 0.000 0.452 61 L N -1.289 119.911 121.223 -0.038 0.000 2.083 61 L HA -0.312 4.007 4.340 -0.036 0.000 0.209 61 L C 1.674 178.528 176.870 -0.028 0.000 1.083 61 L CA 3.353 58.173 54.840 -0.034 0.000 0.752 61 L CB -1.000 41.038 42.059 -0.035 0.000 0.899 61 L HN -0.767 7.439 8.230 -0.040 0.000 0.433 62 D N -2.549 117.836 120.400 -0.025 0.000 2.213 62 D HA -0.162 4.466 4.640 -0.019 0.000 0.205 62 D C 3.166 179.453 176.300 -0.021 0.000 0.961 62 D CA 2.604 56.592 54.000 -0.021 0.000 0.853 62 D CB 0.058 40.847 40.800 -0.018 0.000 0.967 62 D HN -0.441 7.902 8.370 -0.027 0.011 0.496 63 E N -0.363 119.823 120.200 -0.023 0.000 2.110 63 E HA -0.266 4.072 4.350 -0.020 0.000 0.193 63 E C 0.669 177.255 176.600 -0.024 0.000 0.988 63 E CA 2.371 58.757 56.400 -0.023 0.000 0.804 63 E CB 0.617 30.302 29.700 -0.025 0.000 0.745 63 E HN -0.318 8.028 8.360 -0.025 0.000 0.458 64 N N -2.533 116.151 118.700 -0.027 0.000 2.666 64 N HA 0.120 4.845 4.740 -0.025 0.000 0.253 64 N C 0.018 175.510 175.510 -0.029 0.000 1.621 64 N CA -0.440 52.593 53.050 -0.028 0.000 0.785 64 N CB -0.274 38.193 38.487 -0.033 0.000 1.332 64 N HN -0.533 7.822 8.380 -0.029 0.008 0.514 65 G N 0.848 109.633 108.800 -0.025 0.000 2.475 65 G HA2 -0.340 3.641 3.960 -0.027 0.000 0.220 65 G HA3 -0.340 3.561 3.960 -0.021 0.047 0.220 65 G C 0.239 175.125 174.900 -0.023 0.000 1.125 65 G CA 2.348 47.434 45.100 -0.024 0.000 0.755 65 G HN 0.156 8.432 8.290 -0.022 0.000 0.565 66 D N 0.624 121.011 120.400 -0.022 0.000 2.340 66 D HA 0.115 4.744 4.640 -0.018 0.000 0.220 66 D C 1.259 177.543 176.300 -0.027 0.000 1.039 66 D CA -0.339 53.648 54.000 -0.021 0.000 0.866 66 D CB -0.098 40.691 40.800 -0.018 0.000 0.913 66 D HN -0.281 8.050 8.370 -0.022 0.026 0.523 67 G N -0.345 108.436 108.800 -0.033 0.000 2.394 67 G HA2 -0.084 3.849 3.960 -0.044 0.000 0.256 67 G HA3 -0.084 3.876 3.960 -0.046 -0.028 0.256 67 G C -2.108 172.763 174.900 -0.048 0.000 1.504 67 G CA -0.062 45.012 45.100 -0.043 0.000 1.051 67 G HN 0.016 8.047 8.290 -0.031 0.240 0.550 68 E N -1.716 118.446 120.200 -0.063 0.000 2.412 68 E HA 0.328 4.788 4.350 -0.049 -0.139 0.279 68 E C -1.757 174.795 176.600 -0.080 0.000 0.984 68 E CA -0.951 55.408 56.400 -0.069 0.000 0.788 68 E CB 3.708 33.351 29.700 -0.096 0.000 1.277 68 E HN -0.046 8.273 8.360 -0.068 0.000 0.455 69 V N -2.400 117.475 119.914 -0.065 0.000 3.078 69 V HA 0.591 4.647 4.120 -0.107 0.000 0.311 69 V C -2.305 173.753 176.094 -0.060 0.000 1.138 69 V CA -3.197 59.057 62.300 -0.077 0.000 1.007 69 V CB 3.030 34.821 31.823 -0.054 0.000 1.045 69 V HN 0.065 8.229 8.190 -0.043 0.000 0.432 70 D N 1.021 121.342 120.400 -0.132 0.000 2.808 70 D HA 0.267 5.035 4.640 0.060 -0.092 0.249 70 D C 0.981 177.154 176.300 -0.211 0.000 1.151 70 D CA -0.881 53.039 54.000 -0.133 0.000 1.089 70 D CB 1.552 42.188 40.800 -0.274 0.000 1.295 70 D HN -0.139 8.116 8.370 -0.191 0.000 0.631 71 F N -3.362 116.677 119.950 0.149 0.000 2.095 71 F HA -0.350 4.274 4.527 0.161 0.000 0.298 71 F C 1.029 176.973 175.800 0.241 0.000 1.104 71 F CA 3.990 62.127 58.000 0.230 0.000 1.232 71 F CB -0.633 38.540 39.000 0.288 0.000 0.987 71 F HN -0.035 8.151 8.300 -0.189 0.000 0.475 72 Q N 0.629 120.231 119.800 -0.330 0.000 2.224 72 Q HA -0.341 4.167 4.340 0.280 0.000 0.203 72 Q C 1.861 177.825 176.000 -0.060 0.000 0.970 72 Q CA 3.085 58.899 55.803 0.017 0.000 0.865 72 Q CB -0.490 28.225 28.738 -0.038 0.000 0.922 72 Q HN 0.025 7.164 8.270 -1.989 -0.063 0.445 73 E N -0.230 119.870 120.200 -0.166 0.000 2.076 73 E HA -0.211 4.079 4.350 -0.100 0.000 0.190 73 E C 2.160 178.720 176.600 -0.068 0.000 0.979 73 E CA 2.485 58.819 56.400 -0.110 0.000 0.807 73 E CB -0.149 29.472 29.700 -0.132 0.000 0.761 73 E HN -0.112 8.236 8.360 -0.328 -0.185 0.454 74 F N 1.621 121.456 119.950 -0.192 0.000 2.186 74 F HA -0.250 4.151 4.527 -0.209 0.000 0.299 74 F C 1.625 177.325 175.800 -0.166 0.000 1.090 74 F CA 3.455 61.314 58.000 -0.235 0.000 1.307 74 F CB 0.415 39.155 39.000 -0.434 0.000 1.019 74 F HN 0.280 8.513 8.300 0.065 0.106 0.489 75 V N -0.465 119.440 119.914 -0.014 0.000 2.379 75 V HA -0.546 3.445 4.120 -0.216 0.000 0.245 75 V C 1.590 177.600 176.094 -0.140 0.000 1.044 75 V CA 4.645 66.920 62.300 -0.042 0.000 1.036 75 V CB 0.064 32.044 31.823 0.261 0.000 0.664 75 V HN -0.108 8.202 8.190 0.219 0.011 0.453 76 V N 0.168 120.029 119.914 -0.089 0.000 2.453 76 V HA -0.471 3.614 4.120 -0.058 0.000 0.247 76 V C 1.999 178.009 176.094 -0.141 0.000 1.048 76 V CA 4.214 66.464 62.300 -0.084 0.000 1.049 76 V CB -0.013 31.781 31.823 -0.049 0.000 0.672 76 V HN -0.607 7.556 8.190 -0.046 0.000 0.457 77 L N -1.175 119.932 121.223 -0.193 0.000 2.156 77 L HA -0.256 3.996 4.340 -0.147 0.000 0.208 77 L C 1.972 178.679 176.870 -0.272 0.000 1.095 77 L CA 3.337 58.056 54.840 -0.202 0.000 0.770 77 L CB -0.536 41.405 42.059 -0.196 0.000 0.914 77 L HN -0.542 7.567 8.230 -0.200 0.000 0.439 78 V N -0.103 119.559 119.914 -0.420 0.000 2.358 78 V HA -0.507 3.364 4.120 -0.416 0.000 0.246 78 V C 1.432 177.345 176.094 -0.303 0.000 1.047 78 V CA 4.050 66.072 62.300 -0.463 0.000 1.035 78 V CB -0.724 30.637 31.823 -0.769 0.000 0.658 78 V HN -0.467 7.406 8.190 -0.500 0.017 0.452 79 A N -0.737 121.946 122.820 -0.228 0.000 1.933 79 A HA -0.249 3.982 4.320 -0.149 0.000 0.218 79 A C 1.441 178.954 177.584 -0.118 0.000 1.175 79 A CA 2.834 54.785 52.037 -0.142 0.000 0.628 79 A CB -0.830 18.122 19.000 -0.081 0.000 0.814 79 A HN -0.363 7.647 8.150 -0.234 0.000 0.444 80 A N -1.259 121.490 122.820 -0.118 0.000 1.908 80 A HA -0.252 4.035 4.320 -0.056 0.000 0.218 80 A C 1.784 179.316 177.584 -0.086 0.000 1.181 80 A CA 2.810 54.797 52.037 -0.084 0.000 0.627 80 A CB -0.737 18.213 19.000 -0.084 0.000 0.818 80 A HN -0.550 7.430 8.150 -0.138 0.086 0.445 81 L N -2.425 118.720 121.223 -0.130 0.000 2.046 81 L HA -0.323 3.971 4.340 -0.077 0.000 0.208 81 L C 1.837 178.641 176.870 -0.110 0.000 1.077 81 L CA 2.690 57.458 54.840 -0.120 0.000 0.747 81 L CB -0.466 41.489 42.059 -0.174 0.000 0.896 81 L HN -0.461 7.567 8.230 -0.168 0.101 0.432 82 T N 0.458 114.909 114.554 -0.171 0.000 2.788 82 T HA -0.418 3.800 4.350 -0.221 0.000 0.268 82 T C 2.785 177.504 174.700 0.032 0.000 1.044 82 T CA 4.554 66.570 62.100 -0.141 0.000 1.139 82 T CB -0.591 68.171 68.868 -0.176 0.000 0.867 82 T HN -0.504 7.521 8.240 -0.202 0.094 0.454 83 V N 1.317 121.239 119.914 0.013 0.000 2.392 83 V HA -0.331 3.832 4.120 0.071 0.000 0.249 83 V C 1.537 177.672 176.094 0.069 0.000 1.059 83 V CA 3.551 65.880 62.300 0.047 0.000 1.051 83 V CB -0.363 31.471 31.823 0.019 0.000 0.658 83 V HN -0.367 7.708 8.190 -0.028 0.098 0.455 84 A N -1.591 121.261 122.820 0.054 0.000 2.066 84 A HA -0.097 4.410 4.320 0.060 -0.151 0.218 84 A C -0.514 177.143 177.584 0.121 0.000 1.157 84 A CA 2.447 54.524 52.037 0.068 0.000 0.670 84 A CB -0.407 18.617 19.000 0.041 0.000 0.804 84 A HN -0.329 7.733 8.150 0.024 0.102 0.453 85 C N -5.481 113.928 119.300 0.181 0.000 2.976 85 C HA 0.555 5.314 4.460 0.247 -0.150 0.274 85 C C -0.742 174.508 174.990 0.433 0.000 1.487 85 C CA -2.703 56.500 59.018 0.308 0.000 1.789 85 C CB 0.489 28.478 27.740 0.415 0.000 2.771 85 C HN -0.424 7.731 8.230 0.152 0.167 0.551 86 N N 0.895 119.782 118.700 0.312 0.000 2.651 86 N HA -0.315 4.689 4.740 0.467 0.016 0.193 86 N C -0.167 175.519 175.510 0.293 0.000 1.149 86 N CA 0.914 54.166 53.050 0.337 0.000 0.933 86 N CB -0.813 37.795 38.487 0.202 0.000 0.974 86 N HN -0.709 7.628 8.380 0.217 0.173 0.448 87 N N 0.381 119.246 118.700 0.276 0.000 2.347 87 N HA -0.313 4.513 4.740 0.144 0.000 0.278 87 N C 0.133 175.564 175.510 -0.131 0.000 1.367 87 N CA 0.699 53.845 53.050 0.160 0.000 0.898 87 N CB -0.042 38.562 38.487 0.195 0.000 1.203 87 N HN -0.532 7.890 8.380 0.302 0.139 0.491 88 F N 5.338 124.992 119.950 -0.494 0.000 2.126 88 F HA -0.301 3.054 4.527 -1.954 0.000 0.299 88 F C -0.444 174.310 175.800 -1.742 0.000 1.096 88 F CA 2.510 59.730 58.000 -1.301 0.000 1.255 88 F CB 0.545 39.039 39.000 -0.843 0.000 0.997 88 F HN -0.525 7.787 8.300 0.020 0.000 0.479 89 F N -3.440 116.135 119.950 -0.625 0.000 2.171 89 F HA -0.234 4.041 4.527 -0.420 0.000 0.300 89 F C -0.346 175.121 175.800 -0.555 0.000 1.090 89 F CA 1.199 58.909 58.000 -0.483 0.000 1.293 89 F CB -0.271 38.649 39.000 -0.133 0.000 1.013 89 F HN -0.632 7.682 8.300 0.024 0.000 0.486 90 W N -6.091 115.253 121.300 0.073 0.000 7.811 90 W HA -0.348 4.300 4.660 -0.020 0.000 0.410 90 W C -1.745 174.732 176.519 -0.069 0.000 1.536 90 W CA -1.119 56.186 57.345 -0.067 0.000 1.247 90 W CB -2.593 26.710 29.460 -0.261 0.000 2.714 90 W HN -0.310 7.834 8.180 -0.047 0.008 1.726 91 E N -2.931 117.419 120.200 0.249 0.000 2.316 91 E HA -0.243 4.228 4.350 0.202 0.000 0.275 91 E C -0.426 176.237 176.600 0.105 0.000 1.029 91 E CA -0.588 55.919 56.400 0.178 0.000 0.871 91 E CB 0.216 30.001 29.700 0.142 0.000 1.022 91 E HN -0.572 7.894 8.360 0.213 0.022 0.418 92 N N 3.647 122.387 118.700 0.067 0.000 2.444 92 N HA 0.156 5.033 4.740 0.037 -0.115 0.262 92 N C -0.564 174.962 175.510 0.027 0.000 0.974 92 N CA -0.437 52.633 53.050 0.034 0.000 0.933 92 N CB 0.981 39.471 38.487 0.005 0.000 1.137 92 N HN 0.158 8.577 8.380 0.066 0.000 0.498 93 S N 0.000 115.714 115.700 0.024 0.000 2.498 93 S HA 0.000 4.482 4.470 0.020 0.000 0.327 93 S CA 0.000 58.211 58.200 0.018 0.000 1.107 93 S CB 0.000 63.209 63.200 0.015 0.000 0.593 93 S HN 0.000 8.325 8.310 0.025 0.000 0.517